2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol

C14H19IO5 — CID 3336704

IUPAC2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol
SMILESCCc1ccc(OC2OC(CI)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H19IO5/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h3-6,10-14,16-18H,2,7H2,1H3
InChIKeyPFDIEUBGGCGHPN-UHFFFAOYSA-N
MW394.21 g/mol
LogP0.87
Rot. Bonds4

About 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol

2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol (PubChem CID 3336704) has the molecular formula C14H19IO5 and a molecular weight of 394.21 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol
PubChem CID3336704
Molecular FormulaC14H19IO5
Molecular Weight394.21 g/mol
Exact Mass394.03
IUPAC Name2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol
SMILESCCc1ccc(OC2OC(CI)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H19IO5/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h3-6,10-14,16-18H,2,7H2,1H3
InChIKeyPFDIEUBGGCGHPN-UHFFFAOYSA-N
XLogP0.87
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol
CID 51443454
[3-(4-ethylphenoxy)oxiran-2-yl]methanol
CID 174303126
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
2-ethyl-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
CID 70910366
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol (CID 3336704) is 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol is CCc1ccc(OC2OC(CI)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
The InChIKey is PFDIEUBGGCGHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO5/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h3-6,10-14,16-18H,2,7H2,1H3.
What are the key properties of 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol has a molecular weight of 394.21 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol is sourced from PubChem (CID 3336704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).